Hello Stefaan and Muhammad

From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k calculates the potential, and from that the EFG, from the TOTAL electron density. For lapw0 explicitely including interstitials, for the decomposition in lapw2 (chapter 7.7) explicitely only the electron density in the atomic sphere. So as a reminder to Muhammad there may appear (minor) differences within Wien2k between the two methods.

But in my understanding both calculations in Wien2k always include core, semi-core, and valence electrons (within the atomic sphere)? The difference to VASP can then occure because that code only considers core states for the EFG?

Best regards,

Martin


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 15.09.2015 13:55, schrieb Stefaan Cottenier:
According to my understanding, core-state with tag F are valence states.
AM I right? If yes then why it is taking 3P states as valence states?
The valence electrons for Co are 3d7, 4s2.

You use the words 'valence electrons' in the traditional 'chemical'
way as states outside the noble gas core. In the context of the DFT,
the term 'valence electrons' refers to all states that are not forced
to behave as in a free atom (i.e. they allow to feel the presence of
the surrounding crystal).

You cannot avoid to use Co-3p as valence states with wien2k, the
numerics would break down if you didn't.

Your output shows that wien2k has Co-3s and Co-3p as valence states,
whereas vasp considers these as core states (i.e. they will not
contribute to the EFG in vasp). Co-3s will never contribute to the EFG
(spherical), whereas Co-3p could (albeit not very likely).

First consider the suggestion by Peter Blaha: make sure you have
identical XC-functionals in both codes, and inspect whether all
magnetic moments and the DOS and band structure pictures agree for
both codes.

If that is all right, then use the procedure to which I refered in my
previous post to isolate the EFG contribution of Co-3p. If that is
nearly zero, I don't know what is going on. If it would be equal to
the vasp-wien2k difference, then you have found the origin of your
problem.

Stefaan

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to